3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]urea

• ChemBase ID: 559903
• Molecular Formular: C17H27N5O2S
• Molecular Mass: 365.49358
• Monoisotopic Mass: 365.18854613
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCC1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: O=C(Nc1nnc(s1)C(C)(C)C)NCC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C17H27N5O2S/c1-17(2,3)14-20-21-16(25-14)19-15(24)18-9-11-8-13(23)22(10-11)12-6-4-5-7-12/h11-12H,4-10H2,1-3H3,(H2,18,19,21,24)
• InChIKey: MVEWVHGUVHRAGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]urea
• IUPAC Traditional name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]urea
• Synonyms: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.337307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9701736
• LogD (pH = 7.4): 1.9697042
• Log P: 1.9701806
• Molar Refractivity: 99.05 cm^3
• Polarizability: 36.95854 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -3.12
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5